3-[2-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 3-[2-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[(3-cyano-6-isopropyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[(3-cyano-6-isopropyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C=CC(=N2)C(C)C)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C=CC(=N2)C(C)C)C#N

InChI

InChI=1S/C20H21N3O3S/c1-4-17(18(24)22-15-7-5-6-13(10-15)20(25)26)27-19-14(11-21)8-9-16(23-19)12(2)3/h5-10,12,17H,4H2,1-3H3,(H,22,24)(H,25,26)